Canonical Smiles : Cc=Cc#Cc#Cc=Cco
Inchi Key : Onzyqgmnwzgrpo-Vhypuylqsa-N
IUPAC : (2E,8E)-Deca-2,8-Dien-4,6-Diyn-1-Ol
Pubchem ID : 6365121
Smiles : CC=CC#CC#CC=CCO
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 146.07
Volume : 174.488
Density : 0.837
nHA : 1
nHD : 1
nRot : 1
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 4
Flexibility : 0.25
Stereo Centers : 0
TPSA : 20.23
logS : -2.101
logP: 2.245
logD7.4 : 1.239
ABSORPTION
Caco-2 Permeability : -4.003
MDCK Permeability : 0.0000411987
Pgp-inhibitor : 0.001
Pgp-substrate : 0.001
HIA : 0.018
F20% : 0.002
F30% : 0.585
DISTRIBUTION
PPB : 0.989091
VD : 0.926
BBB Penetration : 0.021
Fu : 0.0225571
METABOLISM
CYP 1A2 inhibitor : 0.93
CYP 1A2 substrate : 0.148
CYP 2C19 inhibitor : 0.96
CYP 2C19 substrate : 0.668
CYP 2C9 inhibitor : 0.93
CYP 2C9 substrate : 0.776
CYP 2D6 inhibitor : 0.869
CYP 2D6 substrate : 0.215
CYP 3A4 inhibitor : 0.89
CYP 3A4 substrate : 0.298
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MEDICINAL CHEMISTRY
QED : 0.549
SAscore : 4.143
Fsp : 0.2
MCE-18 : 0
NPscore : 3.228
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.004
H-HT : 0.94
DILI : 0.98
AMES Toxicity : 0.918
Rat Oral Acute Toxicity : 0.891
FDAMDD : 0.684
Skin Sensitization : 0.981
Carcinogencity : 0.855
Eye Corrosion : 0.954
Eye Irritation : 0.994
Respiratory Toxicity : 0.952
Bioconcentration Factor : 0.933
IGC50 : 4.863
LC50FM : 6.631
LC50DM : 5.643
NR-AR : 0.003
NR-AR-LBD: 0.007
NR-AhR : 0.049
NR-Aromatase : 0.882
NR-ER : 0.054
NR-ER-LBD : 0.033
NR-PPAR-gamma : 0.175
SR-ARE : 0.92
SR-ATAD5 : 0.063
SR-HSE : 0.315
SR-MMP : 0.013
SR-p53 : 0.928
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 3
FAF-Drugs4 Rule : 3
EXCRETION
CL : 8.483
t1/2 : 0.769
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